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We applied reaction microscopy to elucidate fast non-adiabatic dissociation dynamics of deuterated water molecules after direct photo-double ionization at 61 eV with synchrotron radiation. For the very rare D+ + O+ + D breakup channel, the particle momenta, angular, and energy distributions of electrons and ions, measured in coincidence, reveal distinct electronic dication states and their dissociation pathways via spin–orbit coupling and charge transfer at crossings and seams on the potential energy surfaces. Notably, we could distinguish between direct and fast sequential dissociation scenarios. For the latter case, our measurements reveal the geometry and orientation of the deuterated water molecule with respect to the polarization vector that leads to this rare 3-body molecular breakup channel. Aided by multi-reference configuration-interaction calculations, the dissociation dynamics could be traced on the relevant potential energy surfaces and particularly their crossings and seams. This approach also unraveled the ultrafast time scales governing these processes. [ABSTRACT FROM AUTHOR]

We present an investigation of the relaxation dynamics of deuterated water molecules after direct photo-double ionization at 61 eV. We focus on the very rare D+ + O+ + D reaction channel in which the sequential fragmentation mechanisms were found to dominate the dynamics. Aided by theory, the state-selective formation and breakup of the transient OD+(a1Δ, b1Σ+) is traced, and the most likely dissociation path—OD+: a1Δ or b1Σ+ → A 3Π → X 3Σ− → B 3Σ−—involving a combination of spin–orbit and non-adiabatic charge transfer transitions is determined. The multi-step transition probability of this complex transition sequence in the intermediate fragment ion is directly evaluated as a function of the energy of the transient OD+ above its lowest dissociation limit from the measured ratio of the D+ + O+ + D and competing D+ + D+ + O sequential fragmentation channels, which are measured simultaneously. Our coupled-channel time-dependent dynamics calculations reproduce the general trends of these multi-state relative transition rates toward the three-body fragmentation channels. [ABSTRACT FROM AUTHOR]

Camilla Lomholt Kjersgaard,1 Linn Håkonsen Arendt,1,2 Andreas Ernst,1,3 Morten Søndergaard Lindhard,4,5 Jørn Olsen,1,6 Tine Brink Henriksen,5 Katrine Strandberg-Larsen,7 Cecilia Høst Ramlau-Hansen1 1Department of Public Health, Research Unit for Epidemiology, Aarhus University, Aarhus, Denmark; 2Department of Obstetrics and Gynecology, Horsens Regional Hospital, Horsens, Denmark; 3Department of Urology, Aarhus University Hospital, Aarhus, Denmark; 4Department of Pediatrics, Randers Regional Hospital, Randers, Denmark; 5Perinatal Epidemiology Research Unit, Department of Pediatrics, Aarhus University Hospital, Aarhus, Denmark; 6Department of Clinical Epidemiology, Aarhus University Hospital, Aarhus, Denmark; 7Department of Public Health, Section of Epidemiology, Copenhagen University, Copenhagen, DenmarkCorrespondence: Camilla Lomholt KjersgaardDepartment of Public Health, Research Unit for Epidemiology, Aarhus University, Bartholins Allé 2, Aarhus, 8000, DenmarkTel +45 40 19 44 38Email ck@ph.au.dkPurpose: Hypospadias is one of the most frequent male congenital malformations. It remains controversial whether maternal lifestyle during pregnancy may affects the risk of having a son with hypospadias, especially for smoking with many suggesting lower risk. We assessed the individual and joint associations between maternal cigarette smoking, pre-pregnancy body mass index (BMI), alcohol consumption, binge drinking, and caffeine consumption and occurrence of hypospadias in sons.Patients and Methods: This cohort study utilized the Danish National Birth Cohort and the Aarhus Birth Cohort, holding detailed information on lifestyle factors in early pregnancy between 1989 and 2012. The Danish health registers were used to identify boys with hypospadias, according to International Classification of Diseases. Potential confounders and covariates were identified by literature search and use of directed acyclic graphs. Missing data were handled by multiple imputation and Cox proportional hazards models were applied to analyse data.Results: In total, 85,923 live-born singleton boys were included in the study of whom 502 (0.6%) were diagnosed with hypospadias. Maternal smoking in early pregnancy was associated with lower occurrence of hypospadias. An increase of one cigarette smoked per day was associated with lower risk of having a son with hypospadias (adjusted hazard ratio (HR) 0.97 (95% confidence interval (CI) 0.94, 1.00)). However, sub-analyses suggested that the results may be prone to unadjusted confounding. We found no association between pre-pregnancy BMI, alcohol consumption, binge drinking, or caffeine consumption and hypospadias.Conclusion: Maternal smoking during pregnancy was associated with lower occurrence of hypospadias but we cannot exclude uncontrolled confounding. The other investigated maternal lifestyle factors were not associated with hypospadias in sons.Keywords: smoking, prenatal exposures, alcohol, caffeine, BMI, birth defects

Vahid Jahed,1 Ebrahim Vasheghani-Farahani,1 Fatemeh Bagheri,2 Ali Zarrabi,3 Trine Fink,4 Kim Lambertsen Larsen5 1Biomedical Engineering Division, Faculty of Chemical Engineering, Tarbiat Modares University, Tehran, Iran; 2Department of Biotechnology, Faculty of Chemical Engineering, Tarbiat Modares University, Tehran, Iran; 3Sabanci University Nanotechnology Research and Application Center (SUNUM), Tuzla 34956, Istanbul, Turkey; 4Department of Health Science and Technology, Faculty of Health, Aalborg University, Aalborg, Denmark; 5Department of Chemistry and Bioscience, Faculty of Chemistry, Aalborg University, Aalborg, DenmarkCorrespondence: Ebrahim Vasheghani-FarahaniBiomedical Engineering Division, Faculty of Chemical Engineering, Tarbiat Modares University, Jalal ale Ahmad Highway, P.O. Box 14115-114, Tehran, IranTel +98 21 8288 3338Email evf@modares.ac.irKim Lambertsen LarsenDepartment of Chemistry and Bioscience, Faculty of Chemistry, Aalborg University, 7H Fredrik Bajers Vej — 1340, Aalborg 9220, DenmarkTel +45 9 940 8521Email kll@bio.aau.dkBackground: Phenamil (PH) is a small molecule that induces bone formation through upregulation of the TRB3 gene in the bone-regeneration process. β-Cyclodextrins (βCDs) with hydrophilic surfaces and a relatively hydrophobic cavity can form inclusion complexes with primarily hydrophobic small molecules such as PH, and increase their apparent solubility and dissolution rate. The hydrophilic surface of βCDs prevents their interaction with the hydrophobic lipids of the cell membrane for penetration. Therefore, binding of penetrative groups, such as lysine, arginine, and histidine (His), to βCDs for cell penetration is required.Aim: The aim of this study was to investigate the effect of His-conjugated βCD on cellular uptake of PH for bone differentiation.Methods: In this study, His-βCDs were synthesized and used to prepare an inclusion complex of His-βCD-PH. A hydroxypropyl–βCD-PH (HP-βCD-PH) inclusion complex for increasing PH solubility without a penetrative group was prepared for comparison. 3-D geometry of βCD derivatives and PH-inclusion complexes was investigated by Fourier-transform infrared spectroscopy and molecular docking. Alizarin red staining and real-time PCR were performed to compare bone differentiation of His-βCD-PH and HP-βCD-PH.Results: The results suggested that the benzene ring of PH was inserted into the wide side of both His-βCD and HP-βCD. Alizarin red staining at 14 days postculture in the presence of His-βCD-PH at total concentration of 50 μM for PH showed that bone-matrix mineralization increased significantly compared with free PH and HP-βCD-PH. Real-time PCR confirmed this result, and showed gene expression increased significantly (OPN 1.84-fold, OCN 1.69-fold) when stem cells were cultured with His-βCD-PH.Conclusion: The overall results indicated that His-βCD-PH is a promising carrier for osteoinductive PH with possible penetration ability and sustained release that reduces BMP2 consumption for differentiation of mesenchymal stem cells to bone tissue.Keywords: phenamil, β-cyclodextrin, inclusion complex, histidine, cell penetration, bone regeneration

A geographic information systems platform with an analytical hierarchy process was employed to rank the importance of different economic, environmental, and social factors involved in choosing the location of an open-pit operation within a small county in the province of Ontario, Canada. Weighted environmental (hydraulic conductivity, soil types, slope, and elevation) and social (distance from population zones) overlays were combined and then compared against a map of potential sources of sand and gravel deposits (economic factor) to locate the most ideal location for a pit. This resulted in the delineation of four ideal locations for the operation in the north of the county. Here, permeability values are low and there are no major population centres. The decision-making tool developed here has the ability to adapt to changing social and (or) environmental criteria and could greatly improve transparency in natural resource management decisions. The largest limitation to this decision-making tool is that it treats all water sources as equal. As research continues to identify different ecosystem services (i.e., acid neutralization, low contamination source waters, and high biological diversity) for different types of waterways, a ranking scheme could be added along the lines of high versus low conservation priorities for nonrenewable freshwater lake and river resources. Key words: geographic information systems (GIS), analytical hierarchy process (AHP), aggregate resources, environmental policy, decision-making tool, freshwater ecosystems. Une plateforme de systemes d'information geographique jumelee à un processus de hierarchie analytique a ete utilisee pour classer l'importance de differents facteurs economiques, environnementaux et sociaux intervenant dans le choix de l'emplacement d'une exploitation à ciel ouvert dans un petit comte de la province de l'Ontario (Canada). Des couches d'attributs environnementaux (conductivite hydraulique, types de sols, pente et elevation) et sociaux (distance de centres de population) ponderes ont ete combinees, puis comparees à une carte de sources potentielles de depots de sable et de gravier (facteur economique) pour situer l'emplacement le plus ideal pour une carriere. Cela a permis de cerner quatre emplacements ideaux pour l'exploitation dans le nord du comte. Dans ce secteur, les valeurs de permeabilite sont faibles et il n'y a pas de grands centres de population. L'outil decisionnel mis au point est peut s'adapter à des criteres sociaux et environnementaux changeants et pourrait rehausser considerablement la transparence de decisions touchant à la gestion de ressources naturelles. La plus importante limite de cet outil decisionnel est qu'il traite toutes les sources d'eau de la même maniere. Avec la poursuite de travaux de recherche visant à cerner les differents services ecosystemiques (c.-à-d. neutralisation d'acide, sources d'eau peu contaminees et forte biodiversite) pour differents types de voies navigables, un schema de classement pourrait s'ajouter qui reposerait sur la priorite de conservation pour les ressources d'eau douce non renouvelables de lacs et de rivieres. [Traduit par la Redaction] Mots-cles: systemes d'information geographique (SIG), processus de hierarchie analytique (PHA), ressources en granulat, politique environnementale, outil decisionnel, ecosystemes d'eau douce., Introduction As the world's population continues to grow, more natural resources will have to be extracted from the planet to maintain high standards of living (Fan et al. 2017; Chartres [...]

Lonny Stokholm,1 Nicole M Talge,2 Gunhild Tidemann Christensen,3–5 Mette Juhl,6 Laust Hvas Mortensen,1,7Katrine Strandberg-Larsen1 1Section of Epidemiology, Department of Public Health, University of Copenhagen, Copenhagen, Denmark; 2Department of Epidemiology and Biostatistics, Michigan State University, Michigan, USA; 3Department of Public Health, University of Southern Denmark, Danish Aging Research Center, Odense, Denmark; 4Center for Clinical Research and Prevention, Bispebjerg and Frederiksberg Hospital, Capital Region, Copenhagen, Denmark; 5Department of Public Health, University of Copenhagen, Copenhagen, Denmark; 6Department of Midwifery, Copenhagen University College, Copenhagen, Denmark; 7Methods and Analysis, Statistics Denmark, Copenhagen, Denmark Purpose: Synthetic oxytocin for labor augmentation during birth has been linked to negative neurodevelopment effects in children. We examined whether maternal labor augmentation was associated with lower cognitive ability in young adulthoods. Patients and methods: We identified 330,107 individuals (96.6% were men), with noninduced labor and with a cognitive ability test score, the Børge Priens Prøve (BPP) score, from draft board examinations in 1995–2015 (mean age, 18.8 years). Information on maternal labor augmentation was ascertained from the Danish Medical Birth Register, and we calculated mean differences in the BPP score according to maternal labor augmentation. We repeated our analyses in a sub-sample of siblings to control for unmeasured familial confounding. Results: Maternal labor augmentation was not associated with any noticeable decline in cognitive ability. However, the difference in the mean BPP score for exposure to maternal labor augmentation varied according to maternal parity, as the mean difference in BPP scores increased with increasing parity, in nulliparous: mean difference=–0.14 (95% CI=–0.23 to –0.04); in maternal parity 4+: mean difference=–1.21 (95% CI=–2.905 to –0.37). The sibling analysis showed little influence of shared familial factors on the association. Conclusion: The mean BPP was slightly lower among labor augmented compared to nonaugmented and with an increasing difference with increasing parity. However, the differences were small and could not be considered of any clinical relevance. Furthermore, the sibling analyses suggested little confounding by familial factors. Keywords: Børge Priens Prøve, dystocia, neurodevelopment, oxytocin, siblings

We present the relaxation dynamics of deuterated water molecules via autoionization, initiated by the absorption of a 61 eV photon, producing the very rare D+ + O+ + D breakup channel. We employ the COLd target recoil ion momentum spectroscopy method to measure the 3D momenta of the ionic fragments and emitted electrons from the dissociating molecule in coincidence. We interpret the results using the potential energy surfaces extracted from multi-reference configuration interaction calculations. The measured particle energy distributions can be related to a super-excited monocationic state located above the double ionization threshold of D2O. The autoionized electron energy shows a sharp distribution centered around 0.5 eV, which is a signature of the atomic oxygen autoionization occurring in the direct and sequential dissociation processes of D2O+* at a large internuclear distance. In this way, an O+ radical fragment and a low-energy electron are created, both of which can trigger secondary reactions in their environment. [ABSTRACT FROM AUTHOR]

Author(s): T. W. Crowther (corresponding author) [1, 2]; K. E. O. Todd-Brown [3]; C. W. Rowe [2]; W. R. Wieder [4, 5]; J. C. Carey [6]; M. B. Machmuller [7]; [...]